Information card for entry 4512724

Structure parameters

• Formula: C28 H12 F12 Hg3 Se4
• Calculated formula: C28 H12 F12 Hg3 Se4
• SMILES: [Hg]1c2c(F)c(F)c(F)c(F)c2[Hg]c2c(F)c(F)c(F)c(F)c2[Hg]c2c(F)c(F)c(F)c(F)c12.[Se]1C(=C([Se]C1=C1[Se]C(=C([Se]1)C)C)C)C
• Title of publication: Structural Diversity in the Complexes of Trimeric Perfluoro-o-phenylene Mercury with Tetrathia- and Tetramethyltetraselenafulvalene
• Authors of publication: Castañeda, Raúl; Yakovenko, Andrey A.; Draguta, Sergiu; Fonari, Marina S.; Antipin, Mikhail Yu.; Timofeeva, Tatiana V.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 1022
• a: 7.686 ± 0.003 Å
• b: 11.779 ± 0.004 Å
• c: 17.472 ± 0.006 Å
• α: 83.635 ± 0.004°
• β: 83.177 ± 0.004°
• γ: 85.072 ± 0.004°
• Cell volume: 1556.7 ± 1 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No